Crystallography Open Database

Information card for entry 7036931

Preview

Coordinates	7036931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H46 B F24 N3 Pd Se
Calculated formula	C57 H46 B F24 N3 Pd Se
SMILES	[Pd]12([Se](Cc3[n]1c(ccc3)Cn1c(cc(C(C)(C)C)[n]21)C(C)(C)C)c1ccccc1)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Effect of chalcogens on CO insertion into the palladium-methyl bond of [(N^N^X)Pd(CH3)](+) (X = O, S, Se) and on CO/ethylene copolymerisation.
Authors of publication	Kumar, Kamlesh; Darkwa, James
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20714 - 20727
a	12.922 ± 0.003 Å
b	21.107 ± 0.004 Å
c	21.915 ± 0.005 Å
α	90°
β	93.167 ± 0.005°
γ	90°
Cell volume	5968 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171255 (current)	2015-12-09	cif/ Updating files of 7036928, 7036929, 7036930, 7036931, 7036932, 7036933 Original log message: Adding full bibliography for 7036928--7036933.cif.	7036931.cif
169784	2015-10-28	cif/ Adding structures of 7036928, 7036929, 7036930, 7036931, 7036932, 7036933 via cif-deposit CGI script.	7036931.cif